4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid

C30H34N8O3 — CID 129023880

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C
InChIInChI=1S/C30H34N8O3/c1-19(2)28(32)27-23(21-3-4-25(34-18-21)37-9-6-20(17-31)7-10-37)16-24(30(39)40)36-29(27)35-22-5-8-33-26(15-22)38-11-13-41-14-12-38/h3-5,8,15-16,18-20,32H,6-7,9-14H2,1-2H3,(H,39,40)(H,33,35,36)/b32-28+
InChIKeyKJUTURGJLRUZQQ-VEWQFJOQSA-N
MW554.66 g/mol
LogP4.58
Rot. Bonds8

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid (PubChem CID 129023880) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid
PubChem CID129023880
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C
InChIInChI=1S/C30H34N8O3/c1-19(2)28(32)27-23(21-3-4-25(34-18-21)37-9-6-20(17-31)7-10-37)16-24(30(39)40)36-29(27)35-22-5-8-33-26(15-22)38-11-13-41-14-12-38/h3-5,8,15-16,18-20,32H,6-7,9-14H2,1-2H3,(H,39,40)(H,33,35,36)/b32-28+
InChIKeyKJUTURGJLRUZQQ-VEWQFJOQSA-N
XLogP4.58
TPSA151.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid (CID 129023880) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C.
What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?
The InChIKey is KJUTURGJLRUZQQ-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-19(2)28(32)27-23(21-3-4-25(34-18-21)37-9-6-20(17-31)7-10-37)16-24(30(39)40)36-29(27)35-22-5-8-33-26(15-22)38-11-13-41-14-12-38/h3-5,8,15-16,18-20,32H,6-7,9-14H2,1-2H3,(H,39,40)(H,33,35,36)/b32-28+.
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid has a molecular weight of 554.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 129023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).